Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 8Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3194
- Core Entity Id
- 6737
- Source Entity Count
- 1
- Preferred Name
- 3,3-dimethylpentane
- Name En
- Pubchem Id
- 11229
- Smiles Canonical
- CCC(C)(C)CC
- Molecular Formula
- C7H16
- Molecular Weight
- 100.2050
- Inchikey
- AEXMKKGTQYQZCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3
- Isomeric Smiles
- CCC(C)(C)CC
- Cas Id
- 562-49-2
- Ob Score
- 41.9720
- Mol Logp
- 2.8326
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3-Dimethylpentane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,3-Dimethylpentane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3-Dimethylpentane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3-Dimethylpentane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3-dimethylpentane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3-dimethylpentane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
118451_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-dimethyl pentane
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-dimethyl-pentane
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-dimethyl-pentane
Role
alias
Source
itcmdb_public
Preferred
No
Name
562-49-2
Role
alias
Source
HERB_v2
Preferred
No
Name
562-49-2
Role
alias
Source
TCMBank
Preferred
No
Name
562-49-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0049319
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0049319
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-230-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-230-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-230-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
FR-2188
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC74150
Role
alias
Source
TCMBank
Preferred
No
Name
Pentane, 3,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentane, 3,3-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Pentane,3,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
R1RH0VBD2L
Role
alias
Source
HERB_v2
Preferred
No
Name
R1RH0VBD2L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-R1RH0VBD2L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-R1RH0VBD2L
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
118451_ALDRICH3,3-dimethyl pentane3,3-dimethyl-pentane562-49-2DTXSID0049319EINECS 209-230-8FR-2188InChI=1/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4HNSC74150Pentane, 3,3-dimethyl-Pentane,3,3-dimethyl-R1RH0VBD2LUNII-R1RH0VBD2L
Cross References
Trusted external identifiers retained for this final record.
Cas
562-49-2
Herb
HBIN007191
Tcmid
42792
Tcmsp
MOL004967
Sym Map
SMIT06796
Pub Chem
11229
Tcmbank
TCMBANKIN003710
Etcm Ingredient
3,3-Dimethylpentane
Itcmdb Generated
ITX-INGREDIENT-F24F43731DB1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3
Mol Wt
100.205
Cas Id
562-49-2
Smiles
CCC(C)(C)CC
Mol Log P
2.832600000000001
Version
v1,v2
In Ch Ikey
AEXMKKGTQYQZCS-UHFFFAOYSA-N
Ob Score
41.97241.97203241.97203245
Suppress
0
Num Hdonors
0
Drug Likeness
0.5
Num Hacceptors
0
Isomeric Smiles
CCC(C)(C)CC
Molecule Weight
100.23
Canonical Smiles
CCC(C)(C)CC
Herb Alias Names
562-49-2Pentane, 3,3-dimethyl-Pentane,3,3-dimethyl-UNII-R1RH0VBD2LR1RH0VBD2LDTXSID00493193,3-dimethyl-pentane3.3-Dimethyl pentaneEINECS 209-230-8
Molecular Weight
100.130
Molecular Weight
100.2
Molecular Formula
C7H16
Molecular Formula
C7H16
Molecular Formula
C7H16
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.500